2-[4-[1-(4-methylphenyl)prop-2-enylsulfonyl]piperidin-4-yl]ethyl formate

C18H25NO4S — CID 175377371

IUPAC2-[4-[1-(4-methylphenyl)prop-2-enylsulfonyl]piperidin-4-yl]ethyl formate
SMILESC=CC(c1ccc(C)cc1)S(=O)(=O)C1(CCOC=O)CCNCC1
InChIInChI=1S/C18H25NO4S/c1-3-17(16-6-4-15(2)5-7-16)24(21,22)18(10-13-23-14-20)8-11-19-12-9-18/h3-7,14,17,19H,1,8-13H2,2H3
InChIKeyBJQPYJZOFWZXDU-UHFFFAOYSA-N
MW351.47 g/mol
LogP2.32
Rot. Bonds8

About 2-[4-[1-(4-methylphenyl)prop-2-enylsulfonyl]piperidin-4-yl]ethyl formate

2-[4-[1-(4-methylphenyl)prop-2-enylsulfonyl]piperidin-4-yl]ethyl formate (PubChem CID 175377371) has the molecular formula C18H25NO4S and a molecular weight of 351.47 g/mol. Its IUPAC name is 2-[4-[1-(4-methylphenyl)prop-2-enylsulfonyl]piperidin-4-yl]ethyl formate.

Molecular Properties

Compound Name2-[4-[1-(4-methylphenyl)prop-2-enylsulfonyl]piperidin-4-yl]ethyl formate
PubChem CID175377371
Molecular FormulaC18H25NO4S
Molecular Weight351.47 g/mol
Exact Mass351.15
IUPAC Name2-[4-[1-(4-methylphenyl)prop-2-enylsulfonyl]piperidin-4-yl]ethyl formate
SMILESC=CC(c1ccc(C)cc1)S(=O)(=O)C1(CCOC=O)CCNCC1
InChIInChI=1S/C18H25NO4S/c1-3-17(16-6-4-15(2)5-7-16)24(21,22)18(10-13-23-14-20)8-11-19-12-9-18/h3-7,14,17,19H,1,8-13H2,2H3
InChIKeyBJQPYJZOFWZXDU-UHFFFAOYSA-N
XLogP2.32
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.47
LogP ≤ 52.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

[1-Cyclopropyl-2-[4-[1-(4-fluorophenyl)prop-2-enylsulfonyl]piperidin-4-yl]ethyl] formate
CID 174486004
[2-(4-Fluoropiperidin-4-yl)-1-[1-(4-methylphenyl)prop-2-enylsulfonyl]ethyl] formate
CID 174647505
Tert-butyl formate;3-(4-methylphenyl)sulfonylpiperidine
CID 158772157
Piperidin-2-ylmethyl 1-(4-methylphenyl)prop-2-enylsulfonylmethanesulfonate
CID 174595081
[1-[1-[4-(Aminomethyl)phenyl]prop-2-enylsulfonyl]-2-(4-oxopiperidin-3-yl)ethyl] formate
CID 174675920
4-[1-(4-Methylphenyl)prop-2-enylsulfonyl]piperidine-4-carboxylic acid
CID 174734464
4-Benzylsulfonylpiperidine;tert-butyl formate
CID 174966980
Piperidin-3-ylmethyl 1-(4-methylphenyl)prop-2-enylsulfonylmethanesulfonate
CID 175256462
Methyl formate;2-phenyl-1,4-thiazinane 1,1-dioxide
CID 175299719
N-ethyl-1-(4-methylphenyl)-2-(oxan-4-ylsulfonyl)ethanamine
CID 64675879
2-[(4-Methylphenyl)methyl]-1,4-thiazinane 1,1-dioxide
CID 82292543
2-[(4-Ethylphenyl)methyl]-1,4-thiazinane 1,1-dioxide
CID 82298558

Frequently Asked Questions

What is the IUPAC name of 2-[4-[1-(4-methylphenyl)prop-2-enylsulfonyl]piperidin-4-yl]ethyl formate?
The IUPAC name of 2-[4-[1-(4-methylphenyl)prop-2-enylsulfonyl]piperidin-4-yl]ethyl formate (CID 175377371) is 2-[4-[1-(4-methylphenyl)prop-2-enylsulfonyl]piperidin-4-yl]ethyl formate.
What is the SMILES notation for 2-[4-[1-(4-methylphenyl)prop-2-enylsulfonyl]piperidin-4-yl]ethyl formate?
The canonical SMILES for 2-[4-[1-(4-methylphenyl)prop-2-enylsulfonyl]piperidin-4-yl]ethyl formate is C=CC(c1ccc(C)cc1)S(=O)(=O)C1(CCOC=O)CCNCC1.
What is the InChIKey of 2-[4-[1-(4-methylphenyl)prop-2-enylsulfonyl]piperidin-4-yl]ethyl formate?
The InChIKey is BJQPYJZOFWZXDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25NO4S/c1-3-17(16-6-4-15(2)5-7-16)24(21,22)18(10-13-23-14-20)8-11-19-12-9-18/h3-7,14,17,19H,1,8-13H2,2H3.
What are the key properties of 2-[4-[1-(4-methylphenyl)prop-2-enylsulfonyl]piperidin-4-yl]ethyl formate?
2-[4-[1-(4-methylphenyl)prop-2-enylsulfonyl]piperidin-4-yl]ethyl formate has a molecular weight of 351.47 g/mol, XLogP of 2.32, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[1-(4-methylphenyl)prop-2-enylsulfonyl]piperidin-4-yl]ethyl formate is sourced from PubChem (CID 175377371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).